GENERAL INFO

Title: 000058315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.081292230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 1.7110 0.4621 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4793 -90.9735 -97.8841 2.2187 1.8843 -1.4287

JOB |

Energies

Energy Value Units
SCF Done: -654.081302052 Eh
Zero-point correction 0.313115 Eh
Thermal correction to Energy 0.327875 Eh
Thermal correction to Enthalpy 0.328819 Eh
Thermal correction to Gibbs Free Energy 0.271938 Eh
Sum of electronic and zero-point Energies -653.768187 Eh
Sum of electronic and thermal Energies -653.753428 Eh
Sum of electronic and thermal Enthalpies -653.752483 Eh
Sum of electronic and thermal Free Energies -653.809364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9641 1.6966 -0.4829 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0894 -91.0430 -97.9229 -1.8632 1.8529 1.3216

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